Estimate of the cutoff errors in the Ewald summation for dipolar systems

2001/07/03 by Zuowei Wang, Christian Holm · 1 citation
Engineering · Physics and Astronomy · #Electric Motor Design and Analysis #Electromagnetic Scattering and Analysis #Model Reduction and Neural Networks #cond-mat.soft

paper · pdf · doi:10.1063/1.1398588

published as J. Chem. Phys. 115, 6277-6798 (2001) · 22 pages, 6 figures, Revtex style, submitted to J. Chem. Phys

arxiv created 2001/07/03 · openalex publication_date 2001/10/08 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The applicability of the estimates is tested and confirmed in several numerical examples. We demonstrate that these estimates can be used easily in determining the optimal parameters of the dipolar Ewald summation in the sense that they minimize the computation time for a predefined, user set, accuracy.

Citations

• Accuracy and efficiency of the particle mesh Ewald method
• How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines
• How to mesh up Ewald sums. II. An accurate error estimate for the particle–particle–particle-mesh algorithm
• Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
• Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants

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